(5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate

C14H22O2 — CID 78098441

IUPAC(5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate
SMILESCC(CC(OC=O)C(C)C)=C1CC=CCC1
InChIInChI=1S/C14H22O2/c1-11(2)14(16-10-15)9-12(3)13-7-5-4-6-8-13/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeyFEYBETSHXUWBNA-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds5

About (5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate

(5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate (PubChem CID 78098441) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate.

Molecular Properties

Compound Name(5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate
PubChem CID78098441
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate
SMILESCC(CC(OC=O)C(C)C)=C1CC=CCC1
InChIInChI=1S/C14H22O2/c1-11(2)14(16-10-15)9-12(3)13-7-5-4-6-8-13/h4-5,10-11,14H,6-9H2,1-3H3
InChIKeyFEYBETSHXUWBNA-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate?
The IUPAC name of (5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate (CID 78098441) is (5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate.
What is the SMILES notation for (5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate?
The canonical SMILES for (5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate is CC(CC(OC=O)C(C)C)=C1CC=CCC1.
What is the InChIKey of (5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate?
The InChIKey is FEYBETSHXUWBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-11(2)14(16-10-15)9-12(3)13-7-5-4-6-8-13/h4-5,10-11,14H,6-9H2,1-3H3.
What are the key properties of (5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate?
(5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate has a molecular weight of 222.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclohex-3-en-1-ylidene-2-methylhexan-3-yl) formate is sourced from PubChem (CID 78098441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).